(2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol

C17H17NO3S — CID 167990487

IUPAC(2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol
SMILESCOC[C@H](O)COc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C17H17NO3S/c1-20-10-12(19)11-21-15-8-4-2-6-13(15)17-18-14-7-3-5-9-16(14)22-17/h2-9,12,19H,10-11H2,1H3/t12-/m0/s1
InChIKeyLIQWRRPFZPHGLG-LBPRGKRZSA-N
MW315.39 g/mol
LogP3.35
Rot. Bonds6

About (2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol

(2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol (PubChem CID 167990487) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol
PubChem CID167990487
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol
SMILESCOC[C@H](O)COc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C17H17NO3S/c1-20-10-12(19)11-21-15-8-4-2-6-13(15)17-18-14-7-3-5-9-16(14)22-17/h2-9,12,19H,10-11H2,1H3/t12-/m0/s1
InChIKeyLIQWRRPFZPHGLG-LBPRGKRZSA-N
XLogP3.35
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 141369709
2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 102361398
2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc
CID 143715432
[2-(1,3-benzothiazol-2-yl)phenoxy]-trimethylsilane
CID 170680401
2-(2-ethoxy-3-methoxyphenyl)-1,3-benzothiazole
CID 16766166
2-(5-methoxynaphthalen-1-yl)-1,3-benzothiazole
CID 142679253
2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole
CID 23289243
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-methylpropan-1-amine
CID 62597898
[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate
CID 7936333
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-3-methoxypropan-2-ol
CID 111423035
[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate
CID 58291241
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid
CID 79357409

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol?
The IUPAC name of (2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol (CID 167990487) is (2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol?
The canonical SMILES for (2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol is COC[C@H](O)COc1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of (2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol?
The InChIKey is LIQWRRPFZPHGLG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-20-10-12(19)11-21-15-8-4-2-6-13(15)17-18-14-7-3-5-9-16(14)22-17/h2-9,12,19H,10-11H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol?
(2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol has a molecular weight of 315.39 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol is sourced from PubChem (CID 167990487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).